Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set

  • Sun H
  • Li Y
  • Tian S
 et al. 
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Abstract

Using different evaluation strategies, we systemically evaluated the performance of MM/GBSA and MM/PBSA methodologies based on more than 1800 protein–ligand crystal structures in the PDBbind database.

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